1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C15H18BrFN2O3 — CID 122103007

IUPAC1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1c(Br)ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)c1F
InChIInChI=1S/C15H18BrFN2O3/c1-8-5-10(14(20)21)7-19(6-8)15(22)18-12-4-3-11(16)9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyTWXGSVGMGMMDMS-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.47
Rot. Bonds2

About 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103007) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103007
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1c(Br)ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)c1F
InChIInChI=1S/C15H18BrFN2O3/c1-8-5-10(14(20)21)7-19(6-8)15(22)18-12-4-3-11(16)9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyTWXGSVGMGMMDMS-UHFFFAOYSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102886
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164
3,5-dimethyl-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 108892509
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
1-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102538
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103007) is 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is Cc1c(Br)ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)c1F.
What is the InChIKey of 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is TWXGSVGMGMMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-8-5-10(14(20)21)7-19(6-8)15(22)18-12-4-3-11(16)9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 373.22 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).